5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide

C24H18ClF2N3O4S2 — CID 146545723

IUPAC5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide
SMILESNC1CN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Nc3cc(-c4cc5ccccc5s4)c(F)cc3F)c2)C1
InChIInChI=1S/C24H18ClF2N3O4S2/c25-16-5-13(24(32)30-10-14(28)11-30)7-22(23(16)31)36(33,34)29-19-8-15(17(26)9-18(19)27)21-6-12-3-1-2-4-20(12)35-21/h1-9,14,29,31H,10-11,28H2
InChIKeyZSYJTOWUPIWGBL-UHFFFAOYSA-N
MW550.01 g/mol
LogP4.79
Rot. Bonds5

About 5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide

5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide (PubChem CID 146545723) has the molecular formula C24H18ClF2N3O4S2 and a molecular weight of 550.01 g/mol. Its IUPAC name is 5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide
PubChem CID146545723
Molecular FormulaC24H18ClF2N3O4S2
Molecular Weight550.01 g/mol
Exact Mass549.04
IUPAC Name5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide
SMILESNC1CN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Nc3cc(-c4cc5ccccc5s4)c(F)cc3F)c2)C1
InChIInChI=1S/C24H18ClF2N3O4S2/c25-16-5-13(24(32)30-10-14(28)11-30)7-22(23(16)31)36(33,34)29-19-8-15(17(26)9-18(19)27)21-6-12-3-1-2-4-20(12)35-21/h1-9,14,29,31H,10-11,28H2
InChIKeyZSYJTOWUPIWGBL-UHFFFAOYSA-N
XLogP4.79
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.01
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide?
The IUPAC name of 5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide (CID 146545723) is 5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide?
The canonical SMILES for 5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide is NC1CN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Nc3cc(-c4cc5ccccc5s4)c(F)cc3F)c2)C1.
What is the InChIKey of 5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide?
The InChIKey is ZSYJTOWUPIWGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N3O4S2/c25-16-5-13(24(32)30-10-14(28)11-30)7-22(23(16)31)36(33,34)29-19-8-15(17(26)9-18(19)27)21-6-12-3-1-2-4-20(12)35-21/h1-9,14,29,31H,10-11,28H2.
What are the key properties of 5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide?
5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide has a molecular weight of 550.01 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoazetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 146545723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).